MMsINC Database Search


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MMsINC code: MMs03498557

Type: Neutral
Formula: C₂₃H₁₉N₃O₄S

SMILES:

S(=O)(=O)(CC)c1cc(NC(=O)c2cc(nc3c2cccc3)-c2ncccc2)c(O)cc1

InChI:

InChI=1/C23H19N3O4S/c1-2-31(29,30)15-10-11-22(27)21(13-15)26-23(28)17-14-20(19-9-5-6-12-24-19)25-18-8-4-3-7-16(17)18/h3-14,27H,2H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.302 kcal/mol

Physical Properties
Molecular Weight: 433.488 g/mol	logS: -5.1552	SlogP: 4.0483	Reactive groups: 0

Topological Properties
Globularity: 0.0200389	Sterimol/B1: 3.43161	Sterimol/B2: 3.58187	Sterimol/B3: 5.74508
Sterimol/B4: 7.35518	Sterimol/L: 18.9253

Surface and Volume Properties
Accessible surface: 691.904	Positive charged surface: 392.87	Negative charged surface: 293.851	Volume: 388.875
Hydrophobic surface: 515.272	Hydrophilic surface: 176.632

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.